A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

S.A. Wells; M.D. Foster; M.M.J. Treacy

doi:10.1016/j.micromeso.2006.02.010

A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

S.A. Wells
, M.D. Foster
, M.M.J. Treacy

Department of Physics

Research output: Contribution to journal › Article › peer-review

13 Citations (SciVal)

Abstract

We describe a geometric structure optimizer that rapidly establishes whether or not SiO units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

Original language	English
Pages (from-to)	151-157
Number of pages	7
Journal	Microporous and Mesoporous Materials
Volume	93
Issue number	1-3
DOIs	https://doi.org/10.1016/j.micromeso.2006.02.010
Publication status	Published - 28 Jul 2006

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10.1016/j.micromeso.2006.02.010

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title = "A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs",

abstract = "We describe a geometric structure optimizer that rapidly establishes whether or not SiO units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.",

author = "S.A. Wells and M.D. Foster and M.M.J. Treacy",

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AU - Wells, S.A.

AU - Foster, M.D.

AU - Treacy, M.M.J.

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Y1 - 2006/7/28

N2 - We describe a geometric structure optimizer that rapidly establishes whether or not SiO units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

AB - We describe a geometric structure optimizer that rapidly establishes whether or not SiO units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

UR - https://www.scopus.com/pages/publications/33745642276

UR - http://dx.doi.org/10.1016/j.micromeso.2006.02.010

U2 - 10.1016/j.micromeso.2006.02.010

DO - 10.1016/j.micromeso.2006.02.010

M3 - Article

AN - SCOPUS:33745642276

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EP - 157

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

IS - 1-3

ER -

A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

Abstract

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